CID 104032

51956-42-4

Structural Information

Molecular Formula

C₁₄H₂₇NS

SMILES

CCCCCCCCCCCCSCC#N

InChI

InChI=1S/C14H27NS/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2-11,13-14H2,1H3

InChIKey

INBMWUQPDJOXCH-UHFFFAOYSA-N

Compound name

2-dodecylsulfanylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.18642 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	242.19370	155.9
[M+Na]+	264.17564	162.4
[M-H]-	240.17914	156.4
[M+NH4]+	259.22024	172.9
[M+K]+	280.14958	159.6
[M+H-H2O]+	224.18368	143.7
[M+HCOO]-	286.18462	169.2
[M+CH3COO]-	300.20027	207.2
[M+Na-2H]-	262.16109	156.4
[M]+	241.18587	157.1
[M]-	241.18697	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.